CID 90088680

C13H14BN5O5PS+ — CID 90088680

IUPAC—
SMILES[B][P+]1(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=S)nc[nH]c43)[C@@H](O)[C@H]2O1
InChIInChI=1S/C13H14BN5O5PS/c14-25(21-3-1-2-15)22-4-7-10(24-25)9(20)13(23-7)19-6-18-8-11(19)16-5-17-12(8)26/h5-7,9-10,13,20H,1,3-4H2,(H,16,17,26)/q+1/t7-,9+,10+,13-,25?/m1/s1
InChIKeyRRUHCPXDPPVFPV-NFQKCWFISA-N
MW394.14 g/mol
LogP0.94
Rot. Bonds4

About CID 90088680

CID 90088680 (PubChem CID 90088680) has the molecular formula C13H14BN5O5PS+ and a molecular weight of 394.14 g/mol.

Molecular Properties

Compound NameCID 90088680
PubChem CID90088680
Molecular FormulaC13H14BN5O5PS+
Molecular Weight394.14 g/mol
Exact Mass394.05
IUPAC Name—
SMILES[B][P+]1(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=S)nc[nH]c43)[C@@H](O)[C@H]2O1
InChIInChI=1S/C13H14BN5O5PS/c14-25(21-3-1-2-15)22-4-7-10(24-25)9(20)13(23-7)19-6-18-8-11(19)16-5-17-12(8)26/h5-7,9-10,13,20H,1,3-4H2,(H,16,17,26)/q+1/t7-,9+,10+,13-,25?/m1/s1
InChIKeyRRUHCPXDPPVFPV-NFQKCWFISA-N
XLogP0.94
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.14
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 95162594
9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione
CID 4257533
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 20765491
CID 90086185
CID 90086185
CID 123903182
CID 123903182
[3,4-diacetyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3990558
9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-6-thione
CID 51404017
9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione
CID 3000449
CID 90086112
CID 90086112
2-amino-9-[(1R,6R,8R,9S,15R,17R)-3,9,12,18-tetrahydroxy-3,12-dioxo-8-(6-sulfanylidene-3H-purin-9-yl)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 153281970
bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate
CID 4017538
[4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3922245

Frequently Asked Questions

What is the IUPAC name of CID 90088680?
The IUPAC name of CID 90088680 (CID 90088680) is not available.
What is the SMILES notation for CID 90088680?
The canonical SMILES for CID 90088680 is [B][P+]1(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=S)nc[nH]c43)[C@@H](O)[C@H]2O1.
What is the InChIKey of CID 90088680?
The InChIKey is RRUHCPXDPPVFPV-NFQKCWFISA-N. The full InChI is InChI=1S/C13H14BN5O5PS/c14-25(21-3-1-2-15)22-4-7-10(24-25)9(20)13(23-7)19-6-18-8-11(19)16-5-17-12(8)26/h5-7,9-10,13,20H,1,3-4H2,(H,16,17,26)/q+1/t7-,9+,10+,13-,25?/m1/s1.
What are the key properties of CID 90088680?
CID 90088680 has a molecular weight of 394.14 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90088680 is sourced from PubChem (CID 90088680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).